REMARK Name = BDB028960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.039 -4.362 2.017 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -3.295 -3.530 1.097 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -3.752 -2.224 0.881 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -4.747 -1.754 1.427 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -2.938 -1.483 -0.063 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -2.980 -0.161 -0.588 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -1.935 -0.066 -1.496 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.251 -1.260 -1.495 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -1.871 -2.133 -0.644 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -1.465 -3.406 -0.437 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.193 -4.044 0.428 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.876 0.949 -0.304 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.430 1.702 -1.345 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.297 2.770 -1.070 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.588 3.113 0.257 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.038 2.355 1.297 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.369 2.726 2.951 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.188 1.282 1.019 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.870 3.494 -2.230 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.266 3.607 -3.289 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.130 4.009 -2.070 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.561 4.331 -2.932 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.763 3.577 -1.401 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.385 4.184 0.576 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -6.487 4.756 -0.209 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -0.067 -1.556 -2.284 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 1.209 -1.293 -1.504 0.00 0.00 +0.237 C ATOM 28 N LIG 1 1.534 0.057 -1.443 0.00 0.00 -0.280 N ATOM 29 H LIG 1 0.772 0.710 -1.598 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 1.848 -2.205 -0.986 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.692 0.628 -0.846 0.00 0.00 +0.093 A ATOM 32 C LIG 1 3.910 -0.044 -0.690 0.00 0.00 +0.186 A ATOM 33 F LIG 1 4.092 -1.255 -1.238 0.00 0.00 -0.200 F ATOM 34 C LIG 1 5.002 0.579 -0.048 0.00 0.00 +0.159 A ATOM 35 N LIG 1 4.907 1.865 0.373 0.00 0.00 -0.236 NA ATOM 36 C LIG 1 3.741 2.522 0.178 0.00 0.00 +0.135 A ATOM 37 C LIG 1 2.625 1.957 -0.416 0.00 0.00 +0.083 A ATOM 38 CL LIG 1 1.185 2.899 -0.577 0.00 0.00 -0.080 Cl BRANCH 34 39 ATOM 39 N LIG 1 6.218 -0.113 0.146 0.00 0.00 -0.308 N ATOM 40 C LIG 1 6.018 -1.430 0.808 0.00 0.00 +0.134 C ATOM 41 C LIG 1 7.249 -1.828 1.638 0.00 0.00 +0.178 C ATOM 42 O LIG 1 7.575 -0.872 2.661 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 7.348 0.493 2.257 0.00 0.00 +0.178 C ATOM 44 C LIG 1 7.318 0.681 0.734 0.00 0.00 +0.134 C ENDBRANCH 34 39 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7